4-Nitrobenzyl alcohol

HCID 69275CAS 51546-73-7
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Grundinformationen

Standard-SMILES
O=[N+]([O-])c1ccc(CO)cc1
InChIKey
JKTYGPATCNUWKN-UHFFFAOYSA-N
Summenformel
C7H7NO3
Durchschnittliche Molmasse
153,14 g/mol
Monoisotopische Masse
153,04259308

Überblick

4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.

Namen und Bezeichner

Bevorzugter Name
4-Nitrobenzyl alcohol
IUPAC
(4-nitrophenyl)methanol
Englischer Name
Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
Summenformel
C7H7NO3
Molmasse
153.14

Namen und Synonyme

4-Nitrobenzyl alcohol619-73-8(4-Nitrophenyl)methanolp-Nitrobenzyl alcohol4-NitrobenzenemethanolBenzenemethanol, 4-nitro-p-(Hydroxymethyl)nitrobenzeneBenzyl alcohol, p-nitro-DTXSID105229886BTJ68Y9MCHEBI:41214NSC-5389
Weitere Namen anzeigen
Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
DTXCID5030870RefChem:525937210-611-64-nitrobenzylalcoholPARANITROBENZYL ALCOHOLMFCD00007376(4-Nitro-phenyl)-methanol1-(Hydroxymethyl)-4-nitrobenzene

Datenbank-Bezeichner

CAS
51546-73-7、619-73-8
PubChem CID
69275
DTXSID
DTXSID1052298
ChEMBL
CHEMBL153580
ChEBI
CHEBI:41214
UNII
86BTJ68Y9M
EC Number
210-611-6
Nikkaji
J28.535H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,3
Polarare Oberfläche (TPSA)
66,1 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
1
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure0.0000858 [mmHg]
Physical DescriptionYellow or tan powder; [Alfa Aesar MSDS]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 3.8% (2 of 53) of reports.

Warning

H302 (86.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzenemethanol, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 4 (86.8%)

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenemethanol, 4-nitro-: ACTIVE

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